ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C21H24N4O6S — CID 55851527

IUPACethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)o1
InChIInChI=1S/C21H24N4O6S/c1-3-29-21(26)17-8-9-19(30-17)32(27,28)25-12-10-24(11-13-25)14-18-22-20(23-31-18)16-7-5-4-6-15(16)2/h4-9H,3,10-14H2,1-2H3
InChIKeyKLFUKNBHBSUZAQ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.32
Rot. Bonds7

About ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55851527) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55851527
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Nameethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)o1
InChIInChI=1S/C21H24N4O6S/c1-3-29-21(26)17-8-9-19(30-17)32(27,28)25-12-10-24(11-13-25)14-18-22-20(23-31-18)16-7-5-4-6-15(16)2/h4-9H,3,10-14H2,1-2H3
InChIKeyKLFUKNBHBSUZAQ-UHFFFAOYSA-N
XLogP2.32
TPSA118.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508490
3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 31321073
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 39586517
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
CID 55832427
3-(2-ethoxyphenyl)-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 16593438
3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 55628364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55851527) is ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is KLFUKNBHBSUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-3-29-21(26)17-8-9-19(30-17)32(27,28)25-12-10-24(11-13-25)14-18-22-20(23-31-18)16-7-5-4-6-15(16)2/h4-9H,3,10-14H2,1-2H3.
What are the key properties of ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55851527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).